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The energy level of a non-bonding orbital is typically in between the lower energy of a valence shell bonding orbital and the higher energy of a corresponding antibonding orbital. As such, a non-bonding orbital with electrons would commonly be a HOMO (highest occupied molecular orbital).
When atomic orbitals interact, the resulting molecular orbital can be of three types: bonding, antibonding, or nonbonding. Bonding MOs: Bonding interactions between atomic orbitals are constructive (in-phase) interactions. Bonding MOs are lower in energy than the atomic orbitals that combine to produce them. Antibonding MOs:
H 2 1sσ* antibonding molecular orbital. In theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms. Such an orbital has one or more nodes in the bonding region between the nuclei.
The higher-energy MO is anti-bonding with electron density concentrated behind each H nucleus. Molecular orbital (MO) theory uses a linear combination of atomic orbitals (LCAO) to represent molecular orbitals resulting from bonds between atoms. These are often divided into three types, bonding, antibonding, and non-bonding.
These orbitals and typically given the notation σ (sigma bonding), π (pi bonding), n (occupied nonbonding orbital, "lone pair"), p (unoccupied nonbonding orbital, "empty p orbital"; the symbol n* for unoccupied nonbonding orbital is seldom used), π* (pi antibonding), and σ* (sigma antibonding). (Woodward and Hoffmann use ω for nonbonding ...
The MO diagram for dihydrogen. In the classic example of the H 2 MO, the two separate H atoms have identical atomic orbitals. When creating the molecule dihydrogen, the individual valence orbitals, 1s, either: merge in phase to get bonding orbitals, where the electron density is in between the nuclei of the atoms; or, merge out of phase to get antibonding orbitals, where the electron density ...
In this way it is possible to experimentally verify MO theory. In general, sharp PES transitions indicate nonbonding electrons and broad bands are indicative of bonding and antibonding delocalized electrons. Bands can resolve into fine structure with spacings corresponding to vibrational modes of the molecular cation (see Franck–Condon ...
In complexes of metals with these d-electron configurations, the non-bonding and anti-bonding molecular orbitals can be filled in two ways: one in which as many electrons as possible are put in the non-bonding orbitals before filling the anti-bonding orbitals, and one in which as many unpaired electrons as possible are put in. The former case ...